occ::dft Namespace Reference

functionality related to Kohn-Sham density functional theory More...

Namespaces
namespace	kernels
namespace	impl
namespace	cosx

Classes
class	DFT
struct	FuncComponent
struct	MethodDefinition
struct	DFTMethod
class	DensityFunctional
class	HirshfeldPartition
	Class implementing Hirshfeld atomic charge analysis. More...
class	NonLocalCorrelationFunctional
struct	RangeSeparatedParameters
class	VoronoiPartition
	Class implementing Voronoi atomic charge analysis using LogSumExp approximation. More...
struct	MolecularOrbitals

Typedefs
using	PointChargeList = std::vector<occ::core::PointCharge>
using	dfid = DensityFunctional::Identifier
using	IVec
using	Mat3N
using	MatN4
using	Vec
using	Array
using	IVec
using	Vec

Enumerations
enum class	GridQuality
	Standard grid quality levels (similar to Q-Chem's SG system). More...

Functions
DFTMethod	get_dft_method (const std::string &method_string)
DFTMethod	create_dft_method_from_definition (const MethodDefinition &def)
ankerl::unordered_dense::map< std::string, MethodDefinition >	load_method_definitions (const std::string &filename)
void	export_method_definitions (const std::string &filename, const ankerl::unordered_dense::map< std::string, MethodDefinition > &definitions)
std::string	dfid_to_string (DensityFunctional::Identifier id)
DensityFunctional::Identifier	string_to_dfid (const std::string &name)
Vec	calculate_hirshfeld_charges (const occ::gto::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int charge=0)
	Calculate Hirshfeld charges for a molecule.
std::vector< occ::core::Multipole< 4 > >	calculate_hirshfeld_multipoles (const occ::gto::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int max_multipole_order=4, int charge=0)
	Calculate Hirshfeld multipoles for a molecule.
Vec	calculate_voronoi_charges (const occ::gto::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int charge=0, double temperature=0.1, bool use_vdw_radii=false, const occ::numint::GridSettings &grid_settings=occ::numint::GridSettings::from_grid_quality(GridQuality::Coarse))
	Calculate Voronoi charges for a molecule.
template<occ::qm::SpinorbitalKind spinorbital_kind, int derivative_order>
void	xc_potential_matrix (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)=delete
template<>
void	xc_potential_matrix< Restricted, 0 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Restricted, 1 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Restricted, 2 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Unrestricted, 0 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Unrestricted, 1 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Unrestricted, 2 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<SpinorbitalKind kind, typename TA>
TA::Scalar	expectation (const TA &left, const TA &right)

Detailed Description

functionality related to Kohn-Sham density functional theory

part of the occ::qm, occ:gto, occ:io module

Typedef Documentation

Array

using occ::Array

dfid

using occ::dft::dfid = DensityFunctional::Identifier

IVec [1/2]

using occ::IVec

IVec [2/2]

using occ::IVec

Mat3N

using occ::Mat3N

MatN4

using occ::MatN4

PointChargeList

using occ::dft::PointChargeList = std::vector<occ::core::PointCharge>

Vec [1/2]

using occ::Vec

Vec [2/2]

using occ::Vec

Enumeration Type Documentation

GridQuality

enum class occ::numint::GridQuality

strong

Standard grid quality levels (similar to Q-Chem's SG system).

Function Documentation

calculate_hirshfeld_charges()

Vec occ::dft::calculate_hirshfeld_charges	(	const occ::gto::AOBasis &	basis,
		const occ::qm::MolecularOrbitals &	mo,
		int	charge = 0 )

Calculate Hirshfeld charges for a molecule.

Convenience function to compute Hirshfeld charges in a single call.

Parameters

basis	Basis set for the molecule
mo	Molecular orbitals containing the density matrix
charge	Total molecular charge

Returns

Vec Vector of Hirshfeld charges for each atom

calculate_hirshfeld_multipoles()

std::vector< occ::core::Multipole< 4 > > occ::dft::calculate_hirshfeld_multipoles	(	const occ::gto::AOBasis &	basis,
		const occ::qm::MolecularOrbitals &	mo,
		int	max_multipole_order = 4,
		int	charge = 0 )

Calculate Hirshfeld multipoles for a molecule.

Convenience function to compute Hirshfeld multipoles in a single call.

Parameters

basis	Basis set for the molecule
mo	Molecular orbitals containing the density matrix
max_multipole_order	Maximum order of multipoles to compute (0-4)
charge	Total molecular charge

Returns

std::vector<occ::core::Multipole<4>> Vector of Hirshfeld multipoles for each atom

calculate_voronoi_charges()

Vec occ::dft::calculate_voronoi_charges	(	const occ::gto::AOBasis &	basis,
		const occ::qm::MolecularOrbitals &	mo,
		int	charge = 0,
		double	temperature = 0.1,
		bool	use_vdw_radii = false,
		const occ::numint::GridSettings &	grid_settings = occ::numint::GridSettings::from_grid_quality(GridQuality::Coarse) )

Calculate Voronoi charges for a molecule.

Convenience function to compute Voronoi charges in a single call.

Parameters

basis	Basis set for the molecule
mo	Molecular orbitals containing the density matrix
charge	Total molecular charge
temperature	Temperature parameter for LogSumExp smoothing
use_vdw_radii	Whether to scale distances by VDW radii

Returns

Vec Vector of Voronoi charges for each atom

create_dft_method_from_definition()

DFTMethod occ::dft::create_dft_method_from_definition

(

const MethodDefinition &

def

)

dfid_to_string()

std::string occ::dft::dfid_to_string

(

DensityFunctional::Identifier

id

)

expectation()

template<SpinorbitalKind kind, typename TA>

TA::Scalar occ::qm::expectation	(	const TA &	left,
		const TA &	right )

export_method_definitions()

void occ::dft::export_method_definitions	(	const std::string &	filename,
		const ankerl::unordered_dense::map< std::string, MethodDefinition > &	definitions )

get_dft_method()

DFTMethod occ::dft::get_dft_method

(

const std::string &

method_string

)

load_method_definitions()

ankerl::unordered_dense::map< std::string, MethodDefinition > occ::dft::load_method_definitions

(

const std::string &

filename

)

string_to_dfid()

DensityFunctional::Identifier occ::dft::string_to_dfid

(

const std::string &

name

)

xc_potential_matrix()

template<occ::qm::SpinorbitalKind spinorbital_kind, int derivative_order>

void occ::dft::xc_potential_matrix ( const DensityFunctional::Result & res, MatConstRef rho, const occ::gto::GTOValues & gto_vals, MatRef KK, double & energy )

delete

xc_potential_matrix< Restricted, 0 >()

template<>

void occ::dft::xc_potential_matrix< Restricted, 0 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy )

xc_potential_matrix< Restricted, 1 >()

template<>

void occ::dft::xc_potential_matrix< Restricted, 1 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy )

xc_potential_matrix< Restricted, 2 >()

template<>

void occ::dft::xc_potential_matrix< Restricted, 2 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy )

xc_potential_matrix< Unrestricted, 0 >()

template<>

void occ::dft::xc_potential_matrix< Unrestricted, 0 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy )

xc_potential_matrix< Unrestricted, 1 >()

template<>

void occ::dft::xc_potential_matrix< Unrestricted, 1 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy )

xc_potential_matrix< Unrestricted, 2 >()

template<>

void occ::dft::xc_potential_matrix< Unrestricted, 2 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy )